Regensburg 2010 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 4: Statistical Physics (general) II

DY 4.1: Vortrag

Montag, 22. März 2010, 14:00–14:15, H47

Naproxen particle by RESS: A molecular dynamic study. — •Frank Römer and Thomas Kraska — University of Cologne, Department of Chemistry, Luxemburger Straße 116, D-50939 Köln

With a recently developed method (J. Phys. Chem. C 113, 19028-19038, 2009) we study the formation of Naproxen particles by expansion of a supercritical solution (RESS) by means of molecular dynamics simulation. For this investigation we propose a new potential model for Naproxen. The employed van der Waals parameters are based on the TraPPE model. The charges and intramolecular interactions due to internal degrees of freedom are obtained from ab initio calculations. We analyze the bulk properties of the Naproxen model as well as those of small particles. The expansion path of a Naproxen/CO₂ solution is compared to the napthalene/CO₂ system. For a wide range of pre-expansion conditions (310 K - 400 K) we determine the nucleation rates and compare them to calculations with the the classical nucleation theory.